General Information of the Compound
Compound ID
CP0905703
Compound Name
2-(2-(4,6-dimorpholino-1,3,5-triazin-2-yloxy)ethyl)phenol
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Structure
Formula
C19H25N5O4
Molecular Weight
387.44
Canonical SMILES
Oc1ccccc1CCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1
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InChI
InChI=1S/C19H25N5O4/c25-16-4-2-1-3-15(16)5-10-28-19-21-17(23-6-11-26-12-7-23)20-18(22-19)24-8-13-27-14-9-24/h1-4,25H,5-14H2
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InChIKey
SABHATILRLNNHJ-UHFFFAOYSA-N
Physicochemical Property
logP
0.8719
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
93.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 51041801
SID: 117702401
ChEMBL ID
CHEMBL4438565
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06765, Hepcidin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS